منابع مشابه
An application of geometrical isometries in non-planar molecules
In this paper we introduce a novel methodology to transmit the origin to the center of a polygon in a molecule structure such that the special axis be perpendicular to the plane containing the polygon. The mathematical calculation are described completely and the algorithm will be showed as a computer program.
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Electronic and transport properties of Graphene, a one-atom thick crystalline material, are sensitive to the presence of atoms adsorbed on its surface. An ensemble of randomly positioned adatoms, each serving as a scattering center, leads to the Bolzmann-Drude diffusion of charge determining the resistivity of the material. An important question, however, is whether the distribution of adatoms ...
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Localized molecular orbitals for n-systems of conjugated polycyclic hydrocarbons have been calculated using both intrinsic and external localization criteria relying only on molecular topology. For benzenoid aromatic compounds the intrinsic localized molecular orbital arrangement can always be associated to the Kekule structure of maximal Kekule index value. However hydrocarbons containing four...
متن کاملEnumeration of Kekule Structures In One-dimensional Polymers"
One-dimensional polymer refers here to a polymer with a variable size in only one dimension. A new method for enumeration of Kekulć structures in such polymeric conjugated hydrocarbons is presented. It is quite general, but still efficient and simple to use. It is especially usefu1 for evaluation of the Kekule structure count, K, in polymers with regular structure, i. e. in those built up of eq...
متن کاملOn Two Methods for Computing the Non-Rigid Group of Molecules
In this paper, two methods are described, by means of which it is possible to calculate the non rigid group of molecules consisting of a number of XH3 groups attached to a rigid framework. The first method is a combination of the wreath product formalism of Balasubramanian and modern computer algebra and the second method is a computational approach by using group theory package GAP. We apply t...
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ژورنال
عنوان ژورنال: Journal of Synthetic Organic Chemistry, Japan
سال: 1989
ISSN: 0037-9980,1883-6526
DOI: 10.5059/yukigoseikyokaishi.47.154